Compound Detail
CHEMBL2048511
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Basic Information
| ChEMBL ID | CHEMBL2048511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOJFCTIYHPWXGZ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
202.2
MW (Da)
1.68
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | IC50 | 4.98 | 4.98 | 10560.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 4.84 | 4.84 | 14280.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.63 | 4.63 | 23320.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 4.42 | 4.42 | 38150.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 4.37 | 4.37 | 42520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 10560.0 | nM | 4.98 | Inhibition of human recombinant MMP1 catalytic domain incubated for 20 mins by f... | 22658537 |
| Matrix metalloproteinase-9 | IC50 | = | 14280.0 | nM | 4.84 | Inhibition of human recombinant MMP9 catalytic domain incubated for 20 mins by f... | 22658537 |
| 72 kDa type IV collagenase | IC50 | = | 23320.0 | nM | 4.63 | Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by f... | 22658537 |
| Stromelysin-1 | IC50 | = | 38150.0 | nM | 4.42 | Inhibition of human recombinant MMP3 catalytic domain incubated for 20 mins by f... | 22658537 |
| Collagenase 3 | IC50 | = | 42520.0 | nM | 4.37 | Inhibition of human recombinant MMP13 catalytic domain incubated for 20 mins by ... | 22658537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22658537 | 10.1016/j.bmc.2012.04.063 | Interstitial collagenase | 2 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | 72 kDa type IV collagenase | 2 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Stromelysin-1 | 2 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Matrix metalloproteinase-9 | 2 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Collagenase 3 | 2 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Macrophage metalloelastase | 1 |
Data from ChEMBL 36 via Core Engine